Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411164 | Journal of Molecular Structure | 2006 | 7 Pages |
Abstract
The structure and barrier to internal rotation of 4-chlorophenol in the ground state and the electronically excited S1-state has been examined by rotationally resolved laser induced fluorescence spectroscopy of 4-35Cl-phenol, 4-37Cl-phenol, 4-35Cl-phenol-d1, and 4-37Cl-phenol-d1. The overlapping spectra have been assigned simultaneously using a genetic algorithm approach. The rotationally resolved spectrum of the electronic origin of 4-chlorophenol is comprised of two subbands, which are split by 60Â MHz due to the internal rotation of the hydroxy group. The torsional barrier in the electronically excited state could be estimated to be 1400Â cmâ1, only about 250Â cmâ1 higher than in the ground state. The CCl bond lengths decreases by approximately 6Â pm upon electronic excitation and the aromatic ring is distorted quinoidally.
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Authors
Marcel Böhm, Christian Ratzer, Michael Schmitt,